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diff docs/modules/txt/WeightAndMassDescriptors.txt @ 0:4816e4a8ae95 draft default tip
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author | deepakjadmin |
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date | Wed, 20 Jan 2016 09:23:18 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/docs/modules/txt/WeightAndMassDescriptors.txt Wed Jan 20 09:23:18 2016 -0500 @@ -0,0 +1,107 @@ +NAME + WeightAndMassDescriptors + +SYNOPSIS + use MolecularDescriptors::WeightAndMassDescriptors; + + use MolecularDescriptors::WeightAndMassDescriptors qw(:all); + +DESCRIPTION + WeightAndMassDescriptors class provides the following methods: + + new, GenerateDescriptors, GetDescriptorNames, + StringifyWeightAndMassDescriptors + + WeightAndMassDescriptors is derived from MolecularDescriptors class + which in turn is derived from ObjectProperty base class that provides + methods not explicitly defined in WeightAndMassDescriptors, + MolecularDescriptors or ObjectProperty classes using Perl's AUTOLOAD + functionality. These methods are generated on-the-fly for a specified + object property: + + Set<PropertyName>(<PropertyValue>); + $PropertyValue = Get<PropertyName>(); + Delete<PropertyName>(); + + WeightAndMassDescriptors calculates molecular weight and exact mass + descriptors using methods available in Molecule class. + + METHODS + new + $NewWeightAndMassDescriptors = new MolecularDescriptors:: + WeightAndMassDescriptors( + %NamesAndValues); + + Using specified *WeightAndMassDescriptors* property names and values + hash, new method creates a new object and returns a reference to + newly created WeightAndMassDescriptors object. By default, the + following properties are initialized: + + Molecule = '' + Type = 'WeightAndMass' + WeightPrecision = 2; + MassPrecision = 4; + + @DescriptorNames = ('MolecularWeight', 'ExactMass') + @DescriptorValues = ('None', 'None') + + Examples: + + $WeightAndMassDescriptors = new MolecularDescriptors:: + WeightAndMassDescriptors( + 'Molecule' => $Molecule); + + $WeightAndMassDescriptors = new MolecularDescriptors:: + WeightAndMassDescriptors(); + + $WeightAndMassDescriptors->SetMolecule($Molecule); + $WeightAndMassDescriptors->GenerateDescriptors(); + print "WeightAndMassDescriptors: $WeightAndMassDescriptors\n"; + + GenerateDescriptors + $WeightAndMassDescriptors->GenerateDescriptors(); + + Calculates molecular weight and exact mass of a molecule and returns + *WeightAndMassDescriptors*. + + GetDescriptorNames + @DescriptorNames = $WeightAndMassDescriptors->GetDescriptorNames(); + @DescriptorNames = MolecularDescriptors::WeightAndMassDescriptors:: + GetDescriptorNames(); + + Returns all available descriptor names as an array. + + SetMassPrecision + $WeightAndMassDescriptors->SetMassPrecision($Precision); + + Sets precision for calculated exact mass value and returns + *WeightAndMassDescriptors*. + + SetWeightPrecision + $WeightAndMassDescriptors->SetWeightPrecision($Precision); + + Sets precision for calculated molecular weight value and returns + *WeightAndMassDescriptors*. + + StringifyWeightAndMassDescriptors + $String = $WeightAndMassDescriptors->StringifyWeightAndMassDescriptors(); + + Returns a string containing information about + *WeightAndMassDescriptors* object. + +AUTHOR + Manish Sud <msud@san.rr.com> + +SEE ALSO + MolecularDescriptors.pm, MolecularDescriptorsGenerator.pm + +COPYRIGHT + Copyright (C) 2015 Manish Sud. All rights reserved. + + This file is part of MayaChemTools. + + MayaChemTools is free software; you can redistribute it and/or modify it + under the terms of the GNU Lesser General Public License as published by + the Free Software Foundation; either version 3 of the License, or (at + your option) any later version. +